SCHEMBL5031350

SCHEMBL5031350

CCCCOCCCOc1c(C)ccc(C=O)c1OS(=O)(=O)C(F)(F)F

nearest known ligand 0.33

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.33
TSHR P16473 1/20 0.33
HPGD P15428 1/20 0.33
DRD2 P14416 2/20 0.32
DRD3 P35462 2/20 0.32
DRD1 P21728 1/20 0.32
DRD4 P21917 1/20 0.32
DRD5 P21918 1/20 0.32
HTR1D P28221 1/20 0.31
KDM4E B2RXH2 1/20 0.31
LMNA P02545 1/20 0.31
MAPT P10636 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
RARB P10826 2/20 0.30
GAA P10253 1/20 0.30
TDP1 Q9NUW8 1/20 0.30
L3MBTL1 Q9Y468 1/20 0.30
TLR4 O00206 1/20 0.30

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL453777 0.86 SCN8A (0.34) L3MBTL1
SCHEMBL469424 0.76 ERN1 (0.33) ALDH1A1TSHRHPGDDRD2DRD3
SCHEMBL5031404 0.75 TLR4 (0.38) ALDH1A1TSHRHPGDKDM4ELMNA
SCHEMBL5029726 0.75 GAA (0.40) ALDH1A1TSHRHPGDDRD2DRD3
SCHEMBL13073698 0.75 PTGS2 (0.38) ALDH1A1TSHRHPGDDRD2DRD3
SCHEMBL454316 0.73 KCNA3 (0.34)
SCHEMBL15188964 0.72 MAOB (0.41) ALDH1A1TSHRDRD2DRD3HTR1D
SCHEMBL452291 0.72 LMNA (0.34) ALDH1A1LMNAGAA
SCHEMBL12776580 0.72 DRD2 (0.41) DRD2DRD3DRD1DRD4DRD5
SCHEMBL27693071 0.71 TLR4 (0.50) ALDH1A1TSHRHPGDKDM4ELMNA

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170355719-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. 2017-12-14 US disclosed
EP-3251678-A1 BENZOXABOROLE DERIVATIVES FOR TREATING BACTERIAL INFECTIONS Anacor Pharmaceuticals, Inc. (US) 2017-12-06 EP disclosed
US-9751898-B2 Boron-containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2017-09-05 US disclosed
EP-2613788-B1 BENZOXABOROLE DERIVATIVES FOR TREATING BACTERIAL INFECTIONS ANACOR PHARMACEUTICALS INC (US) 2017-06-21 EP disclosed
US-20140315860-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2014-10-23 US disclosed
US-20120115813-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2012-05-10 US disclosed
WO-2012033858-A2 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2012-03-15 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120115813-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BTD, BROX ALDH1A1 4256/4885TSHR 2857/4885HPGD 4201/4885
US-20170355719-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BTD, BROX ALDH1A1 4256/4885TSHR 2857/4885HPGD 4201/4885
US-20140315860-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BTD, BROX ALDH1A1 4256/4885TSHR 2857/4885HPGD 4201/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.